ID: ALA84336

Max Phase: Preclinical

Molecular Formula: CHNS

Molecular Weight: 59.09

Molecule Type: Small molecule

Representations

Synonyms (1): Thiocyanate
Synonyms from Alternative Forms(1):

Canonical SMILES:  N#CS

Standard InChI:  InChI=1S/CHNS/c2-1-3/h3H

Standard InChI Key:  ZMZDMBWJUHKJPS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 59.09

Molecular Weight (Monoisotopic): 58.9830

AlogP: 0.40

#Rotatable Bonds: 0

Polar Surface Area: 23.79

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.50

CX Basic pKa:

CX LogP: 0.51

CX LogD: -0.64

Aromatic Rings: 0

Heavy Atoms: 3

QED Weighted: 0.32

Np Likeness Score: -1.16

References

1. Cozzini P, Fornabaio M, Marabotti A, Abraham DJ, Kellogg GE, Mozzarelli A..  (2002)  Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water.,  45  (12): [PMID:12036355] [10.1021/jm0200299]

2. Innocenti A, Zimmerman S, Ferry JG, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the beta-class enzyme from the methanoarchaeon Methanobacterium thermoautotrophicum (Cab) with anions.,  14  (17): [PMID:15357993] [10.1016/j.bmcl.2004.06.073]

3. Innocenti A, Lehtonen JM, Parkkila S, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions.,  14  (21): [PMID:15454240] [10.1016/j.bmcl.2004.07.086]

4. Innocenti A, Firnges MA, Antel J, Wurl M, Scozzafava A, Supuran CT..  (2004)  Carbonic anhydrase inhibitors: inhibition of the membrane-bound human isozyme IV with anions.,  14  (23): [PMID:15501038] [10.1016/j.bmcl.2004.09.063]

5. Vullo D, Ruusuvuori E, Kaila K, Scozzafava A, Supuran CT..  (2006)  Carbonic anhydrase inhibitors: inhibition of the cytosolic human isozyme VII with anions.,  16  (12): [PMID:16621537] [10.1016/j.bmcl.2006.03.078]

6. Bertucci A, Innocenti A, Scozzafava A, Tambutté S, Zoccola D, Supuran CT..  (2011)  Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata.,  21  (2): [PMID:21208801] [10.1016/j.bmcl.2010.11.124]

7. Cincinelli A, Martellini T, Vullo D, Supuran CT..  (2015)  Anion and sulfonamide inhibition studies of an α-carbonic anhydrase from the Antarctic hemoglobinless fish Chionodraco hamatus.,  25  (23): [PMID:26525863] [10.1016/j.bmcl.2015.10.074]

8. Del Prete S, Vullo D, De Luca V, Carginale V, di Fonzo P, Osman SM, AlOthman Z, Supuran CT, Capasso C..  (2016)  Anion inhibition profiles of α-, β- and γ-carbonic anhydrases from the pathogenic bacterium Vibrio cholerae.,  24  (16): [PMID:27283786] [10.1016/j.bmc.2016.05.029]

9.  (2014)  Heterocyclic compounds as inhibitors of the sodium iodide symporter, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data